2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid

C11H19NO4S — CID 103245058

IUPAC2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid
SMILESCCC(=CCNC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-9(10(13)14)4-6-12-11(2)5-7-17(15,16)8-11/h4,12H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyJOCZQDPUWTYYMW-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.57
Rot. Bonds5

About 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid

2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid (PubChem CID 103245058) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid
PubChem CID103245058
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid
SMILESCCC(=CCNC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-9(10(13)14)4-6-12-11(2)5-7-17(15,16)8-11/h4,12H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyJOCZQDPUWTYYMW-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid (CID 103245058) is 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid is CCC(=CCNC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid?
The InChIKey is JOCZQDPUWTYYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-9(10(13)14)4-6-12-11(2)5-7-17(15,16)8-11/h4,12H,3,5-8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid?
2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103245058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).